GENERAL INFO

Title: 000072105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 6 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -864.847381307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0861 -2.1288 -0.1464 5.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4156 -88.9242 -105.9280 4.9079 -0.1839 0.7118

JOB |

Energies

Energy Value Units
SCF Done: -864.847384536 Eh
Zero-point correction 0.203903 Eh
Thermal correction to Energy 0.219908 Eh
Thermal correction to Enthalpy 0.220853 Eh
Thermal correction to Gibbs Free Energy 0.158582 Eh
Sum of electronic and zero-point Energies -864.643482 Eh
Sum of electronic and thermal Energies -864.627476 Eh
Sum of electronic and thermal Enthalpies -864.626532 Eh
Sum of electronic and thermal Free Energies -864.688802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0939 2.1149 0.0194 5.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8069 -89.1518 -105.9527 -4.9193 0.0756 -0.0396

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